1-[2,6-di(propan-2-yl)phenyl]-3-[6-(methylamino)pyrimidin-4-yl]sulfonylurea

C18H25N5O3S — CID 155076518

IUPAC1-[2,6-di(propan-2-yl)phenyl]-3-[6-(methylamino)pyrimidin-4-yl]sulfonylurea
SMILESCNc1cc(S(=O)(=O)NC(=O)Nc2c(C(C)C)cccc2C(C)C)ncn1
InChIInChI=1S/C18H25N5O3S/c1-11(2)13-7-6-8-14(12(3)4)17(13)22-18(24)23-27(25,26)16-9-15(19-5)20-10-21-16/h6-12H,1-5H3,(H,19,20,21)(H2,22,23,24)
InChIKeyULZSTTWGIYNGBM-UHFFFAOYSA-N
MW391.50 g/mol
LogP3.28
Rot. Bonds6

About 1-[2,6-di(propan-2-yl)phenyl]-3-[6-(methylamino)pyrimidin-4-yl]sulfonylurea

1-[2,6-di(propan-2-yl)phenyl]-3-[6-(methylamino)pyrimidin-4-yl]sulfonylurea (PubChem CID 155076518) has the molecular formula C18H25N5O3S and a molecular weight of 391.50 g/mol. Its IUPAC name is 1-[2,6-di(propan-2-yl)phenyl]-3-[6-(methylamino)pyrimidin-4-yl]sulfonylurea.

Molecular Properties

Compound Name1-[2,6-di(propan-2-yl)phenyl]-3-[6-(methylamino)pyrimidin-4-yl]sulfonylurea
PubChem CID155076518
Molecular FormulaC18H25N5O3S
Molecular Weight391.50 g/mol
Exact Mass391.17
IUPAC Name1-[2,6-di(propan-2-yl)phenyl]-3-[6-(methylamino)pyrimidin-4-yl]sulfonylurea
SMILESCNc1cc(S(=O)(=O)NC(=O)Nc2c(C(C)C)cccc2C(C)C)ncn1
InChIInChI=1S/C18H25N5O3S/c1-11(2)13-7-6-8-14(12(3)4)17(13)22-18(24)23-27(25,26)16-9-15(19-5)20-10-21-16/h6-12H,1-5H3,(H,19,20,21)(H2,22,23,24)
InChIKeyULZSTTWGIYNGBM-UHFFFAOYSA-N
XLogP3.28
TPSA113.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-[6-(methylamino)pyrimidin-4-yl]sulfonylurea?
The IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-[6-(methylamino)pyrimidin-4-yl]sulfonylurea (CID 155076518) is 1-[2,6-di(propan-2-yl)phenyl]-3-[6-(methylamino)pyrimidin-4-yl]sulfonylurea.
What is the SMILES notation for 1-[2,6-di(propan-2-yl)phenyl]-3-[6-(methylamino)pyrimidin-4-yl]sulfonylurea?
The canonical SMILES for 1-[2,6-di(propan-2-yl)phenyl]-3-[6-(methylamino)pyrimidin-4-yl]sulfonylurea is CNc1cc(S(=O)(=O)NC(=O)Nc2c(C(C)C)cccc2C(C)C)ncn1.
What is the InChIKey of 1-[2,6-di(propan-2-yl)phenyl]-3-[6-(methylamino)pyrimidin-4-yl]sulfonylurea?
The InChIKey is ULZSTTWGIYNGBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O3S/c1-11(2)13-7-6-8-14(12(3)4)17(13)22-18(24)23-27(25,26)16-9-15(19-5)20-10-21-16/h6-12H,1-5H3,(H,19,20,21)(H2,22,23,24).
What are the key properties of 1-[2,6-di(propan-2-yl)phenyl]-3-[6-(methylamino)pyrimidin-4-yl]sulfonylurea?
1-[2,6-di(propan-2-yl)phenyl]-3-[6-(methylamino)pyrimidin-4-yl]sulfonylurea has a molecular weight of 391.50 g/mol, XLogP of 3.28, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-di(propan-2-yl)phenyl]-3-[6-(methylamino)pyrimidin-4-yl]sulfonylurea is sourced from PubChem (CID 155076518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).